N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide

C18H18ClNO3 — CID 75519831

IUPACN-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NC(CO)c1ccc(Cl)cc1)C1OCCc2ccccc21
InChIInChI=1S/C18H18ClNO3/c19-14-7-5-13(6-8-14)16(11-21)20-18(22)17-15-4-2-1-3-12(15)9-10-23-17/h1-8,16-17,21H,9-11H2,(H,20,22)
InChIKeyHXKVOASQHJUJEI-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.80
Rot. Bonds4

About N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 75519831) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID75519831
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NC(CO)c1ccc(Cl)cc1)C1OCCc2ccccc21
InChIInChI=1S/C18H18ClNO3/c19-14-7-5-13(6-8-14)16(11-21)20-18(22)17-15-4-2-1-3-12(15)9-10-23-17/h1-8,16-17,21H,9-11H2,(H,20,22)
InChIKeyHXKVOASQHJUJEI-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 119994936
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
CID 99816008
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97245182
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110004495
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-7-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110004473
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 75519831) is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(NC(CO)c1ccc(Cl)cc1)C1OCCc2ccccc21.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is HXKVOASQHJUJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-14-7-5-13(6-8-14)16(11-21)20-18(22)17-15-4-2-1-3-12(15)9-10-23-17/h1-8,16-17,21H,9-11H2,(H,20,22).
What are the key properties of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 75519831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).